[2,4-dibromo-6-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate

C30H16Br3ClF3N3O3 — CID 126401113

About [2,4-dibromo-6-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate

[2,4-dibromo-6-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate (PubChem CID 126401113) has the molecular formula C30H16Br3ClF3N3O3 and a molecular weight of 798.63 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
• PubChem CID: 126401113
• Molecular Formula: C30H16Br3ClF3N3O3
• Molecular Weight: 798.63 g/mol
• Exact Mass: 794.84
• IUPAC Name: [2,4-dibromo-6-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate
• SMILES: O=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2c(Br)cccc2c1-c1ccccc1Cl)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C30H16Br3ClF3N3O3/c31-18-12-16(27(22(33)13-18)43-29(42)15-5-3-6-17(11-15)30(35,36)37)14-38-40-28(41)26-24(19-7-1-2-10-23(19)34)20-8-4-9-21(32)25(20)39-26/h1-14,39H,(H,40,41)
• InChIKey: ZCMYISKWQQUCLY-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 83.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.63
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate?

The IUPAC name of [2,4-dibromo-6-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate (CID 126401113) is [2,4-dibromo-6-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate.

What is the SMILES notation for [2,4-dibromo-6-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate?

The canonical SMILES for [2,4-dibromo-6-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate is O=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2c(Br)cccc2c1-c1ccccc1Cl)c1cccc(C(F)(F)F)c1.

What is the InChIKey of [2,4-dibromo-6-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate?

The InChIKey is ZCMYISKWQQUCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16Br3ClF3N3O3/c31-18-12-16(27(22(33)13-18)43-29(42)15-5-3-6-17(11-15)30(35,36)37)14-38-40-28(41)26-24(19-7-1-2-10-23(19)34)20-8-4-9-21(32)25(20)39-26/h1-14,39H,(H,40,41).

What are the key properties of [2,4-dibromo-6-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate?

[2,4-dibromo-6-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate has a molecular weight of 798.63 g/mol, XLogP of 9.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 126401113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).